2-[2-(7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl)ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione

C20H24N2O4 — CID 3268771

IUPAC2-[2-(7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl)ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESCC12CC=CCC1C(=O)N(CCN1C(=O)C3CC=CCC3(C)C1=O)C2=O
InChIInChI=1S/C20H24N2O4/c1-19-9-5-3-7-13(19)15(23)21(17(19)25)11-12-22-16(24)14-8-4-6-10-20(14,2)18(22)26/h3-6,13-14H,7-12H2,1-2H3
InChIKeyIOWPIAKWRDDMBS-UHFFFAOYSA-N
MW356.42 g/mol
LogP1.67
Rot. Bonds3

About 2-[2-(7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl)ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione

2-[2-(7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl)ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 3268771) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[2-(7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl)ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl)ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
PubChem CID3268771
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name2-[2-(7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl)ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESCC12CC=CCC1C(=O)N(CCN1C(=O)C3CC=CCC3(C)C1=O)C2=O
InChIInChI=1S/C20H24N2O4/c1-19-9-5-3-7-13(19)15(23)21(17(19)25)11-12-22-16(24)14-8-4-6-10-20(14,2)18(22)26/h3-6,13-14H,7-12H2,1-2H3
InChIKeyIOWPIAKWRDDMBS-UHFFFAOYSA-N
XLogP1.67
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl)ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of 2-[2-(7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl)ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione (CID 3268771) is 2-[2-(7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl)ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl)ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for 2-[2-(7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl)ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione is CC12CC=CCC1C(=O)N(CCN1C(=O)C3CC=CCC3(C)C1=O)C2=O.
What is the InChIKey of 2-[2-(7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl)ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is IOWPIAKWRDDMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-19-9-5-3-7-13(19)15(23)21(17(19)25)11-12-22-16(24)14-8-4-6-10-20(14,2)18(22)26/h3-6,13-14H,7-12H2,1-2H3.
What are the key properties of 2-[2-(7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl)ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?
2-[2-(7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl)ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 356.42 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7a-methyl-1,3-dioxo-4,7-dihydro-3aH-isoindol-2-yl)ethyl]-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 3268771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).